1-AMINO-4-((3-((4-CHLORO-6-(4-SULPHOPHENOXY)-1,3,5-TRIAZIN-2-YL)AMINO)-2,4,6-TRIMETHYL-5-SULPHOPHENYL)AMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60180630

Structure

InChI Key QECGUTSSKABWFV-UHFFFAOYSA-N
Smiles Cc1c(Nc2nc(Cl)nc(Oc3ccc(cc3)S(=O)(=O)O)n2)c(C)c(c(C)c1Nc1c2C(=O)c3c(cccc3)C(=O)c2c(N)c(c1)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H25ClN6O12S3/c1-13-25(35-20-12-21(53(45,46)47)24(34)23-22(20)27(40)18-6-4-5-7-19(18)28(23)41)14(2)29(54(48,49)50)15(3)26(13)36-31-37-30(33)38-32(39-31)51-16-8-10-17(11-9-16)52(42,43)44/h4-12,35H,34H2,1-3H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,36,37,38,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H25Cl1N6O12S3
Molecular Weight 816.04
AlogP 4.25
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 298.46
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 25965-91-7
NORMAN SUSDAT
PubChem 117687
ChemSpider 105169.0
CONTENTS